CID 43786

Brn 1991534

Structural Information

Molecular Formula
C13H24N2O4S
SMILES
CC(C)CN(CC(C)C)C(=O)SCC(=O)NCC(=O)O
InChI
InChI=1S/C13H24N2O4S/c1-9(2)6-15(7-10(3)4)13(19)20-8-11(16)14-5-12(17)18/h9-10H,5-8H2,1-4H3,(H,14,16)(H,17,18)
InChIKey
DKRIVPREZZWERR-UHFFFAOYSA-N
Compound name
2-[[2-[bis(2-methylpropyl)carbamoylsulfanyl]acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.1457 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.15298 175.1
[M+Na]+ 327.13492 176.4
[M-H]- 303.13842 174.1
[M+NH4]+ 322.17952 189.2
[M+K]+ 343.10886 176.3
[M+H-H2O]+ 287.14296 167.9
[M+HCOO]- 349.14390 188.2
[M+CH3COO]- 363.15955 210.4
[M+Na-2H]- 325.12037 169.4
[M]+ 304.14515 178.8
[M]- 304.14625 178.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.